PC-Compounds ::= {
  {
    id {
      id cid 58450710
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        26,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        60,
        61,
        62
      },
      element {
        o,
        o,
        o,
        n,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        22,
        22,
        22,
        23,
        24,
        25,
        25,
        26,
        26,
        27,
        28,
        28,
        29,
        29,
        31,
        31,
        32,
        32,
        33
      },
      aid2 {
        12,
        13,
        14,
        15,
        30,
        9,
        10,
        11,
        18,
        23,
        52,
        19,
        22,
        53,
        23,
        27,
        30,
        61,
        62,
        12,
        34,
        35,
        13,
        36,
        37,
        14,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        16,
        17,
        20,
        46,
        21,
        47,
        20,
        21,
        24,
        25,
        48,
        49,
        26,
        50,
        51,
        24,
        54,
        27,
        30,
        28,
        29,
        55,
        31,
        56,
        32,
        57,
        33,
        58,
        33,
        59,
        60
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22,
          23,
          24,
          25,
          26,
          27,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62
        },
        conformers {
          {
            x {
              { -109999, 10, -4 },
              { -49418, 10, -4 },
              { 53887, 10, -4 },
              { -83011, 10, -4 },
              { 3185, 10, -4 },
              { 50949, 10, -4 },
              { 1279, 10, -3 },
              { 52558, 10, -4 },
              { -93542, 10, -4 },
              { -88765, 10, -4 },
              { -72399, 10, -4 },
              { -10456, 10, -3 },
              { -99887, 10, -4 },
              { -59476, 10, -4 },
              { -36477, 10, -4 },
              { -2716, 10, -3 },
              { -32622, 10, -4 },
              { -10133, 10, -4 },
              { 38201, 10, -4 },
              { -13988, 10, -4 },
              { -19449, 10, -4 },
              { 52849, 10, -4 },
              { 14537, 10, -4 },
              { 26901, 10, -4 },
              { 3681, 10, -3 },
              { 67451, 10, -4 },
              { 24001, 10, -4 },
              { 75296, 10, -4 },
              { 73151, 10, -4 },
              { 48242, 10, -4 },
              { 88841, 10, -4 },
              { 86696, 10, -4 },
              { 94541, 10, -4 },
              { -89434, 10, -4 },
              { -97803, 10, -4 },
              { -92881, 10, -4 },
              { -81225, 10, -4 },
              { -75237, 10, -4 },
              { -70293, 10, -4 },
              { -100877, 10, -4 },
              { -112695, 10, -4 },
              { -104586, 10, -4 },
              { -96038, 10, -4 },
              { -56759, 10, -4 },
              { -60669, 10, -4 },
              { -30103, 10, -4 },
              { -39486, 10, -4 },
              { -714, 10, -3 },
              { -16562, 10, -4 },
              { 48973, 10, -4 },
              { 47467, 10, -4 },
              { 4944, 10, -4 },
              { 59012, 10, -4 },
              { 2744, 10, -3 },
              { 22262, 10, -4 },
              { 70977, 10, -4 },
              { 67152, 10, -4 },
              { 94952, 10, -4 },
              { 91137, 10, -4 },
              { 105088, 10, -4 },
              { 4804, 10, -3 },
              { 60443, 10, -4 }
            },
            y {
              { 10143, 10, -4 },
              { -2584, 10, -4 },
              { -3397, 10, -3 },
              { 2108, 10, -4 },
              { 3323, 10, -4 },
              { -753, 10, -4 },
              { -18363, 10, -4 },
              { -33212, 10, -4 },
              { -7655, 10, -4 },
              { 13641, 10, -4 },
              { -4062, 10, -4 },
              { -962, 10, -4 },
              { 19834, 10, -4 },
              { 3852, 10, -4 },
              { -112, 10, -3 },
              { -11212, 10, -4 },
              { 10449, 10, -4 },
              { 183, 10, -3 },
              { -6783, 10, -4 },
              { -9737, 10, -4 },
              { 11924, 10, -4 },
              { 13412, 10, -4 },
              { -496, 10, -3 },
              { 1265, 10, -4 },
              { -20615, 10, -4 },
              { 16798, 10, -4 },
              { -25862, 10, -4 },
              { 17979, 10, -4 },
              { 18758, 10, -4 },
              { -29569, 10, -4 },
              { 21121, 10, -4 },
              { 219, 10, -2 },
              { 23082, 10, -4 },
              { -15993, 10, -4 },
              { -11722, 10, -4 },
              { 10518, 10, -4 },
              { 21353, 10, -4 },
              { -5326, 10, -4 },
              { -14204, 10, -4 },
              { 2416, 10, -4 },
              { -8061, 10, -4 },
              { 28052, 10, -4 },
              { 23923, 10, -4 },
              { 4256, 10, -4 },
              { 14047, 10, -4 },
              { -20216, 10, -4 },
              { 18657, 10, -4 },
              { -17771, 10, -4 },
              { 21014, 10, -4 },
              { 17704, 10, -4 },
              { 18286, 10, -4 },
              { 12105, 10, -4 },
              { -6868, 10, -4 },
              { 12096, 10, -4 },
              { -36579, 10, -4 },
              { 16455, 10, -4 },
              { 17845, 10, -4 },
              { 22036, 10, -4 },
              { 23422, 10, -4 },
              { 25526, 10, -4 },
              { -29778, 10, -4 },
              { -39475, 10, -4 }
            },
            z {
              { 5955, 10, -4 },
              { -12586, 10, -4 },
              { 11146, 10, -4 },
              { 1815, 10, -4 },
              { 4764, 10, -4 },
              { 162, 10, -3 },
              { 3515, 10, -4 },
              { -11734, 10, -4 },
              { 4932, 10, -4 },
              { -5242, 10, -4 },
              { -6116, 10, -4 },
              { 13099, 10, -4 },
              { 3173, 10, -4 },
              { -4873, 10, -4 },
              { -8317, 10, -4 },
              { -10747, 10, -4 },
              { -1542, 10, -4 },
              { 371, 10, -4 },
              { 2248, 10, -4 },
              { -6403, 10, -4 },
              { 2801, 10, -4 },
              { 1912, 10, -4 },
              { 3793, 10, -4 },
              { 3193, 10, -4 },
              { 1938, 10, -4 },
              { 723, 10, -4 },
              { 2592, 10, -4 },
              { 12197, 10, -4 },
              { -11854, 10, -4 },
              { 981, 10, -4 },
              { 11093, 10, -4 },
              { -1296, 10, -3 },
              { -1487, 10, -4 },
              { 10741, 10, -4 },
              { -4332, 10, -4 },
              { -1493, 10, -3 },
              { -71, 10, -2 },
              { -16648, 10, -4 },
              { -2449, 10, -4 },
              { 22863, 10, -4 },
              { 14906, 10, -4 },
              { -2325, 10, -4 },
              { 12596, 10, -4 },
              { 5764, 10, -4 },
              { -8685, 10, -4 },
              { -16072, 10, -4 },
              { 312, 10, -4 },
              { -882, 10, -3 },
              { 8016, 10, -4 },
              { 11242, 10, -4 },
              { -6322, 10, -4 },
              { 9567, 10, -4 },
              { 984, 10, -4 },
              { 347, 10, -3 },
              { 2397, 10, -4 },
              { 22053, 10, -4 },
              { -20871, 10, -4 },
              { 20025, 10, -4 },
              { -22754, 10, -4 },
              { -2348, 10, -4 },
              { -2015, 10, -3 },
              { -12974, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.02.08"
                },
                value sval "037BE31600000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1207405, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 65972, 10, -3 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "10 15 17821443586421184088",
                  "10165383 225 18408882976088825308",
                  "10580692 12 18411418432870183747",
                  "106641 1 16660360407091195421",
                  "11181472 205 17560528296482286913",
                  "11408170 108 13046207378337559216",
                  "11409948 35 14045478703671816261",
                  "11638347 137 15574703691267401632",
                  "11966995 178 18413111667528118572",
                  "12013929 94 18340770451415330419",
                  "12089408 11 18059852845336731775",
                  "12144603 126 18202002136228147605",
                  "13947947 74 18343015627191661232",
                  "14040221 8 13326586180013195067",
                  "14118638 360 18343303643709635584",
                  "14617042 71 18410013255865583213",
                  "15247644 1 12251898201090168065",
                  "15510794 2 18040157305905963243",
                  "1577012 14 18060128856603547279",
                  "15840311 113 18409452466892180750",
                  "16728433 110 18260829277126920477",
                  "16992787 43 18412544314779525193",
                  "1754911 235 17561081432103646981",
                  "19302320 297 17894629305755730644",
                  "19315958 150 18407761430303063119",
                  "20554085 129 18058997498594767642",
                  "21102433 48 11818989708610777809",
                  "21781055 127 16128386951820359483",
                  "21792938 131 13542194840459947278",
                  "21895431 317 9150907060875017917",
                  "24771293 8 18260826025499119743",
                  "4073 2 18187364350179965402",
                  "4149490 64 18113894936368207874",
                  "42767 2 12607412091749169041",
                  "4353968 344 8862673383058558843",
                  "45270241 37 18340492175308229494",
                  "45377200 153 15984532442784740239",
                  "5028188 123 16917062309223823101",
                  "6081469 158 11527950058273276723"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 63661, 10, -2 },
                  { 3983, 10, -2 },
                  { 31, 10, -1 },
                  { 109, 10, -2 },
                  { 6476, 10, -2 },
                  { 232, 10, -2 },
                  { -6, 10, -2 },
                  { -2785, 10, -2 },
                  { 506, 10, -2 },
                  { -866, 10, -2 },
                  { 6, 10, -2 },
                  { -51, 10, -2 },
                  { -9, 10, -2 },
                  { -57, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 1359035, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3513, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.02.08"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              25,
              43,
              53,
              58,
              79,
              55,
              33,
              51,
              83,
              50,
              44,
              26,
              24,
              84,
              65,
              85,
              35,
              64,
              88,
              38,
              86,
              19,
              62,
              32,
              61,
              70,
              82,
              29,
              34,
              5,
              91,
              78,
              89,
              73,
              69,
              57,
              59,
              28,
              16,
              54,
              39,
              17,
              8,
              74,
              66,
              7,
              63,
              87,
              20,
              77,
              75,
              15,
              42,
              36,
              37,
              9,
              80,
              6,
              90,
              23,
              48,
              71,
              18,
              46,
              2,
              76,
              81,
              31,
              13,
              47,
              21,
              60,
              10,
              72,
              30,
              11,
              41,
              49,
              14,
              67,
              45,
              40,
              52,
              56,
              3,
              22,
              4,
              12,
              27,
              68
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "48",
          "1 -0.56",
          "10 0.27",
          "11 0.27",
          "12 0.28",
          "13 0.28",
          "14 0.28",
          "15 0.08",
          "16 -0.15",
          "17 -0.15",
          "18 0.1",
          "19 0.1",
          "2 -0.36",
          "20 -0.15",
          "21 -0.15",
          "22 0.51",
          "23 0.41",
          "24 -0.15",
          "25 0.09",
          "26 -0.14",
          "27 0.16",
          "28 -0.15",
          "29 -0.15",
          "3 -0.57",
          "30 0.54",
          "31 -0.15",
          "32 -0.15",
          "33 -0.15",
          "4 -0.81",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.6",
          "52 0.4",
          "53 0.4",
          "54 0.15",
          "55 0.15",
          "56 0.15",
          "57 0.15",
          "58 0.15",
          "59 0.15",
          "6 -0.87",
          "60 0.15",
          "61 0.37",
          "62 0.37",
          "7 -0.62",
          "8 -0.8",
          "9 0.27"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.9.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 112, 10, -1 }
      },
      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
          parameters "ImplicitMillsDean merged",
          version "1.8.3",
          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "13",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 cation",
          "1 5 donor",
          "1 6 cation",
          "1 6 donor",
          "1 8 donor",
          "3 5 7 23 cation",
          "6 1 4 9 10 12 13 rings",
          "6 15 16 17 18 20 21 rings",
          "6 26 28 29 31 32 33 rings",
          "6 7 19 23 24 25 27 rings"
        }
      }
    },
    count {
      heavy-atom 33,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 21
    }
  }
}